(1S,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 609723
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4c(ccc3)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H26N2O2/c26-22-18-11-12-19(25(22)13-16-5-3-6-16)15-24(14-18)23(27)21-10-4-8-17-7-1-2-9-20(17)21/h1-2,4,7-10,16,18-19H,3,5-6,11-15H2/t18-,19+/m0/s1
• InChIKey: PIKZYGSLFATTBC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1-naphthoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.24353
• LogD (pH = 7.4): 3.2435308
• Log P: 3.2435308
• 摩尔折射率: 105.4677 cm^3
• 极化性: 41.80173 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3